2800253
  -OEChem-06192423183D

 21 21  0     0  0  0  0  0  0999 V2000
    4.7496   -0.9068   -0.9404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.1683    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.6160    0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    0.0133    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.7447    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.4010   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.1150   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.0307   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4096    1.2727   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -0.0270    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.0415    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.8910   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5534   -1.5441   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.8275    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    2.0558   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -1.6288    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    3.1114   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    1.7784   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.0678    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457   -0.8138    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -2.1224   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  3  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2800253

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
4
6
5
8
3
10
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 0.57
11 0.35
12 -0.07
13 -0.18
14 0.15
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.57
21 0.18
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002ABA7D00000001

> <PUBCHEM_MMFF94_ENERGY>
30.1258

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15430038794157924515
12032990 46 18411419531284416171
12916754 54 18343023285149686424
13288520 33 18341334405493800182
13675066 3 11527952282797089487
14115302 16 17604153739217188479
14325111 11 18409726240475583920
14993402 34 16805326599860434790
15536298 74 18412261770329707384
177051 138 18411417319386788718
17804303 29 18343303656151048809
18186145 218 17822003211790356333
19422 9 18412548712335367401
1986462 14 18339645534063585358
20281475 54 18263926549310118306
20871998 184 18273209777417296965
20871998 22 18342748420507562943
20871999 31 18113334185200021701
21061003 4 17132109134905008265
21267235 1 18409738373942980299
23402539 116 18409722954757069791
23532345 42 18335974350542991064
23557571 272 18271814475444284541
23559900 14 18410283718725144144
2871803 45 18334287678141644179
5104073 3 18412539890757385400
57096353 35 17967537856878046998
68521 5 18335136467148926205
7364860 26 18268993249383960140

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
8.5
1.77
0.72
4.09
0.6
-0.06
-4.94
-1.21
-1.05
-0.08
0.42
-0.08
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.148

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
